3B23
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![BU of 3b23 by Molmil](/molmil-images/mine/3b23) | Crystal structure of thrombin-variegin complex: Insights of a novel mechanism of inhibition and design of tunable thrombin inhibitors | Descriptor: | Thrombin heavy chain, Thrombin light chain, Variegin | Authors: | Koh, C.Y, Kumar, S, Swaminathan, K, Kini, R.M. | Deposit date: | 2011-07-20 | Release date: | 2011-11-23 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of thrombin in complex with s-variegin: insights of a novel mechanism of inhibition and design of tunable thrombin inhibitors Plos One, 6, 2011
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3NOE
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![BU of 3noe by Molmil](/molmil-images/mine/3noe) | Crystal Structure of Dihydrodipicolinate synthase from Pseudomonas aeruginosa | Descriptor: | Dihydrodipicolinate synthase, S-1,2-PROPANEDIOL | Authors: | Kaur, N, Kumar, S, Singh, N, Gautam, A, Sharma, R, Sharma, S, Tewari, R, Singh, T.P. | Deposit date: | 2010-06-25 | Release date: | 2010-07-28 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Crystal Structure of Dihydrodipicolinate synthase from Pseudomonas aeruginosa To be Published
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1RGY
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![BU of 1rgy by Molmil](/molmil-images/mine/1rgy) | Citrobacter freundii GN346 Class C beta-Lactamase Complexed with Transition-State Analog of Cefotaxime | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, beta-lactamase, {[(2E)-2-(2-AMINO-1,3-THIAZOL-4-YL)-2-(METHOXYIMINO)ETHANOYL]AMINO}METHYLPHOSPHONIC ACID | Authors: | Nukaga, M, Kumar, S, Nukaga, K, Pratt, R.F, Knox, J.R. | Deposit date: | 2003-11-13 | Release date: | 2004-04-06 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Hydrolysis of third-generation cephalosporins by class C beta-lactamases. Structures of a transition state analog of cefotoxamine in wild-type and extended spectrum enzymes. J.Biol.Chem., 279, 2004
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4HKE
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![BU of 4hke by Molmil](/molmil-images/mine/4hke) | Crystal Structure of MoxT of Bacillus anthracis | Descriptor: | Addiction module toxin component PemK, SULFATE ION | Authors: | Verma, S, Kumar, S, Gourinath, S, Bhatnagar, R. | Deposit date: | 2012-10-15 | Release date: | 2013-11-13 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Structural basis of Bacillus anthracis MoxXT disruption and the modulation of MoxT ribonuclease activity by rationally designed peptides. J.Biomol.Struct.Dyn., 33, 2015
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2SCP
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3BC3
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![BU of 3bc3 by Molmil](/molmil-images/mine/3bc3) | Exploring inhibitor binding at the S subsites of cathepsin L | Descriptor: | Cathepsin L heavy and light chains, S-benzyl-N-(biphenyl-4-ylacetyl)-L-cysteinyl-N~5~-(diaminomethyl)-D-ornithyl-N-(2-phenylethyl)-L-tyrosinamide | Authors: | Chowdhury, S.F, Joseph, L, Kumar, S, Tulsidas, S.R, Bhat, S, Ziomek, E, Nard, R.M, Sivaraman, J, Purisima, E.O. | Deposit date: | 2007-11-12 | Release date: | 2008-03-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Exploring inhibitor binding at the S' subsites of cathepsin L J.Med.Chem., 51, 2008
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8TG1
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![BU of 8tg1 by Molmil](/molmil-images/mine/8tg1) | Caldicellulosiruptor saccharolyticus periplasmic urea-binding protein | Descriptor: | BROMIDE ION, Extracellular ligand-binding receptor, UREA | Authors: | Allert, M.J, Kumar, S, Wang, Y, Beese, L.S, Hellinga, H.W. | Deposit date: | 2023-07-12 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.097 Å) | Cite: | Structure-based functional analysis reveals multiple roles and widespread use of urea-binding proteins in nitrogen metabolism To Be Published
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4EIX
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![BU of 4eix by Molmil](/molmil-images/mine/4eix) | Structural Studies of the ternary complex of Phaspholipase A2 with nimesulide and indomethacin | Descriptor: | 4-NITRO-2-PHENOXYMETHANESULFONANILIDE, ACETONITRILE, INDOMETHACIN, ... | Authors: | Shukla, P.K, Singh, N, Kumar, S, Bhushan, A, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | Deposit date: | 2012-04-06 | Release date: | 2012-04-25 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural Studies of the ternary complex of Phaspholipase A2 with nimusulide and indomethacin To be Published
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2R71
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![BU of 2r71 by Molmil](/molmil-images/mine/2r71) | Crystal structure of the complex of bovine C-lobe with inositol at 2.1A resolution | Descriptor: | 1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CARBONATE ION, ... | Authors: | Mir, R, Jain, R, Kumar, S, Sinha, M, Singh, N, Sharma, S, Kaur, P, Singh, T.P. | Deposit date: | 2007-09-07 | Release date: | 2007-10-02 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Crystal structure of the complex of bovine C-lobe with inositol at 2.1A resolution To be Published
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2R9J
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![BU of 2r9j by Molmil](/molmil-images/mine/2r9j) | Ligand recognition in C-lobe: The crystal structure of the complex of lactoferrin C-lobe with nicotinamide at 2.5 A resolution | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CARBONATE ION, ... | Authors: | Mir, R, Vikram, G, Singh, N, Kumar, S, Sinha, M, Sharma, S, Kaur, P, Singh, T.P. | Deposit date: | 2007-09-13 | Release date: | 2007-10-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Ligand recognition in C-lobe: The crystal structure of the complex of lactoferrin C-lobe with nicotinamide at 2.5 A resolution To be Published
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2QJE
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![BU of 2qje by Molmil](/molmil-images/mine/2qje) | Crystal structure of the complex of Bovine C-lobe with Amygdalin at 2.3A resolution | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CARBONATE ION, FE (III) ION, ... | Authors: | Mir, R, Jain, R, Kumar, S, Sinha, M, Singh, N, Sharma, S, Kaur, P, Srinivasan, A, Bhushan, A, Singh, T.P. | Deposit date: | 2007-07-07 | Release date: | 2008-06-24 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of the complex of Bovine C-lobe with Amygdalin at 2.3A resolution To be Published
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4NZC
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![BU of 4nzc by Molmil](/molmil-images/mine/4nzc) | Crystal structure of Chitinase D from Serratia proteamaculans at 1.45 Angstrom resolution | Descriptor: | ACETATE ION, GLYCEROL, Glycoside hydrolase family 18 | Authors: | Madhuprakash, J, Singh, A, Kumar, S, Sinha, M, Kaur, P, Sharma, S, Podile, A.R, Singh, T.P. | Deposit date: | 2013-12-12 | Release date: | 2014-01-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Structure of chitinase D from Serratia proteamaculans reveals the structural basis of its dual action of hydrolysis and transglycosylation Int J Biochem Mol Biol, 4, 2013
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4N42
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![BU of 4n42 by Molmil](/molmil-images/mine/4n42) | Crystal structure of allergen protein scam1 from Scadoxus multiflorus | Descriptor: | PHOSPHATE ION, Xylanase and alpha-amylase inhibitor protein isoform III | Authors: | Singh, A, Kumar, S, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | Deposit date: | 2013-10-08 | Release date: | 2013-10-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of allergen protein scam1 from Scadoxus multiflorus To be published
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7CCA
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![BU of 7cca by Molmil](/molmil-images/mine/7cca) | Crystal structure of White Spot Syndrome Virus Thymidylate Synthase - ternary complex with Methotrexate and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, METHOTREXATE, Thymidylate Synthase | Authors: | Panchal, N.V, Kumar, S, Shaikh, N, Vasudevan, D. | Deposit date: | 2020-06-16 | Release date: | 2020-11-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Structure analysis of thymidylate synthase from white spot syndrome virus reveals WSSV-specific structural elements. Int.J.Biol.Macromol., 167, 2021
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3H8B
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![BU of 3h8b by Molmil](/molmil-images/mine/3h8b) | A combined crystallographic and molecular dynamics study of cathepsin-L retro-binding inhibitors(compound 9) | Descriptor: | Cathepsin L1, N~2~,N~6~-bis(biphenyl-4-ylacetyl)-L-lysyl-D-arginyl-N-(2-phenylethyl)-L-phenylalaninamide | Authors: | Tulsidas, S.R, Chowdhury, S.F, Kumar, S, Joseph, L, Purisima, E.O, Sivaraman, J. | Deposit date: | 2009-04-29 | Release date: | 2009-10-20 | Last modified: | 2014-02-05 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A combined crystallographic and molecular dynamics study of cathepsin L retrobinding inhibitors J.Med.Chem., 52, 2009
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3H89
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![BU of 3h89 by Molmil](/molmil-images/mine/3h89) | A combined crystallographic and molecular dynamics study of cathepsin-L retro-binding inhibitors(compound 4) | Descriptor: | Cathepsin L1, N~2~,N~6~-bis(biphenyl-4-ylacetyl)-L-lysyl-D-arginyl-N-(2-phenylethyl)-L-tyrosinamide | Authors: | Tulsidas, S.R, Chowdhury, S.F, Kumar, S, Joseph, L, Purisima, E.O, Sivaraman, J. | Deposit date: | 2009-04-29 | Release date: | 2009-10-20 | Last modified: | 2014-02-05 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A combined crystallographic and molecular dynamics study of cathepsin L retrobinding inhibitors J.Med.Chem., 52, 2009
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3H8C
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![BU of 3h8c by Molmil](/molmil-images/mine/3h8c) | A combined crystallographic and molecular dynamics study of cathepsin-L retro-binding inhibitors (compound 14) | Descriptor: | Cathepsin L1, N-(biphenyl-4-ylacetyl)-S-methyl-L-cysteinyl-D-arginyl-N-(2-phenylethyl)-L-phenylalaninamide | Authors: | Tulsidas, S.R, Chowdhury, S.F, Kumar, S, Joseph, L, Purisima, E.O, Sivaraman, J. | Deposit date: | 2009-04-29 | Release date: | 2009-10-20 | Last modified: | 2014-11-12 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A Combined Crystallographic and Molecular Dynamics Study of Cathepsin L Retrobinding Inhibitors J.Med.Chem., 2009
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5VOE
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![BU of 5voe by Molmil](/molmil-images/mine/5voe) | DesGla-XaS195A Bound to Aptamer 11F7t | Descriptor: | Aptamer 11F7t (36-MER), CALCIUM ION, Coagulation factor X, ... | Authors: | Gunaratne, R, Kumar, S, Frederiksen, J.W, Stayrook, S, Lohrmann, J.L, Perry, K, Chabata, C.V, Thalji, N.K, Ho, M.D, Arepally, G, Camire, R.M, Krishnaswamy, S.K, Sullenger, B.A. | Deposit date: | 2017-05-02 | Release date: | 2018-06-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Combination of aptamer and drug for reversible anticoagulation in cardiopulmonary bypass. Nat. Biotechnol., 36, 2018
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2LXN
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![BU of 2lxn by Molmil](/molmil-images/mine/2lxn) | Solution NMR structure of glutamine amido transferase subunit of gaunosine monophosphate synthetase from Methanocaldococcus jannaschii | Descriptor: | GMP synthase [glutamine-hydrolyzing] subunit A | Authors: | Ali, R, Kumar, S, Balaram, H, Sarma, S.P. | Deposit date: | 2012-08-30 | Release date: | 2013-06-12 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | 1H, 13C, 15N assignment and secondary structure determination of glutamine amido transferase subunit of gaunosine monophosphate synthetase from Methanocaldococcus jannaschii Biomol.Nmr Assign., 6, 2012
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5VOF
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![BU of 5vof by Molmil](/molmil-images/mine/5vof) | DesGla-XaS195A Bound to Aptamer 11F7t and Rivaroxaban | Descriptor: | 5-chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide, CALCIUM ION, Coagulation factor X, ... | Authors: | Krishnaswamy, S, Kumar, S. | Deposit date: | 2017-05-02 | Release date: | 2018-06-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Combination of aptamer and drug for reversible anticoagulation in cardiopulmonary bypass. Nat. Biotechnol., 36, 2018
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4FYM
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3TW7
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![BU of 3tw7 by Molmil](/molmil-images/mine/3tw7) | Structure of Rhizobium etli pyruvate carboxylase T882A crystallized without acetyl coenzyme-A | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Pyruvate carboxylase protein, ... | Authors: | St Maurice, M, Kumar, S, Lietzan, A.D. | Deposit date: | 2011-09-21 | Release date: | 2011-10-12 | Last modified: | 2011-12-28 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Interaction between the biotin carboxyl carrier domain and the biotin carboxylase domain in pyruvate carboxylase from Rhizobium etli. Biochemistry, 50, 2011
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3TW6
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![BU of 3tw6 by Molmil](/molmil-images/mine/3tw6) | Structure of Rhizobium etli pyruvate carboxylase T882A with the allosteric activator, acetyl coenzyme-A | Descriptor: | 5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL, ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ... | Authors: | St Maurice, M, Kumar, S, Lietzan, A.D. | Deposit date: | 2011-09-21 | Release date: | 2011-10-19 | Last modified: | 2011-12-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Interaction between the biotin carboxyl carrier domain and the biotin carboxylase domain in pyruvate carboxylase from Rhizobium etli. Biochemistry, 50, 2011
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2ROU
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![BU of 2rou by Molmil](/molmil-images/mine/2rou) | Stereospecific Conformations of N2-dG 1R-trans-anti-Benzo[c]phenanthrene DNA Adducts: 3'-Intercalation of the 1R Adduct and 5'-Minor Groove Orientation of the 1S Adduct in an Iterated (CG)3 Repeat | Descriptor: | (1R)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIOL, DNA (5'-D(*DAP*DTP*DCP*DGP*DCP*DGP*DCP*DGP*DGP*DCP*DAP*DTP*DG)-3'), DNA (5'-D(*DCP*DAP*DTP*DGP*DCP*DCP*DGP*DCP*DGP*DCP*DGP*DAP*DT)-3') | Authors: | Wang, Y, Kroth, H, Yagi, H, Sayer, J.M, Kumar, S, Jerina, D.M, Stone, M.P. | Deposit date: | 2008-04-20 | Release date: | 2009-03-03 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | 3'-Intercalation of a N2-dG 1R-trans-anti-benzo[c]phenanthrene DNA adduct in an iterated (CG)3 repeat Chem.Res.Toxicol., 21, 2008
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2Q6N
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![BU of 2q6n by Molmil](/molmil-images/mine/2q6n) | Structure of Cytochrome P450 2B4 with Bound 1-(4-cholorophenyl)imidazole | Descriptor: | 1-(4-CHLOROPHENYL)-1H-IMIDAZOLE, Cytochrome P450 2B4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Zhao, Y, Sun, L, Muralidhara, B.K, Kumar, S, White, M.A, Stout, C.D, Halpert, J.R. | Deposit date: | 2007-06-05 | Release date: | 2007-11-06 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural and thermodynamic consequences of 1-(4-chlorophenyl)imidazole binding to cytochrome P450 2B4. Biochemistry, 46, 2007
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